Gaussian 09 GINC-KIMIK2121 CBGUSER 000005406 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2401999999998 0 1 AuxInfo=1/0/N:24,25,16,22,23,20,17,19,10,8,18,11,14,9,12,6,15,7,13,21,4,3,2,5,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,25.1/rA:53O1NNNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s8;s7;s2s9;s6;s12;s10s13;s4s13;s2;s12;s4s14;s15;s17s19;s1s3s5;s5;s5;s22;s23;s6;s7;s8;s8;s9;s10;s10;s11;s11;s16;s16;s16;s3;s17;s18;s4;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5942.inp" -scrdir="/scratch/" chk=000005406.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 19 19 20 22 22 22 23 23 23 24 24 24 25 25 25 21 7 11 16 9 21 38 15 18 41 21 22 23 7 8 12 26 10 27 9 28 29 11 30 14 31 32 33 34 13 17 14 15 18 19 35 36 37 20 39 40 20 42 43 24 44 45 25 46 47 48 49 50 51 52 53 1.2347 1.4763 1.4661 1.4601 1.4435 1.3931 1.0115 1.3781 1.3812 1.0106 1.407 1.4569 1.4609 1.5847 1.5346 1.5136 1.0993 1.5795 1.1016 1.5284 1.0988 1.098 1.5321 1.0986 1.4926 1.0959 1.0957 1.0977 1.0983 1.3986 1.3984 1.4091 1.3813 1.3753 1.3955 1.0952 1.0955 1.0959 1.4034 1.087 1.0809 1.4062 1.0839 1.0879 1.5193 1.0951 1.0957 1.5193 1.0969 1.0934 1.095 1.0947 1.0942 1.0947 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 11 9 9 21 15 15 18 21 21 22 7 7 7 8 8 12 2 2 2 6 6 10 6 6 6 9 9 28 3 3 3 8 8 11 7 7 7 14 14 31 2 2 2 9 9 33 6 6 13 12 12 14 10 10 13 4 4 13 2 2 2 35 35 36 12 12 20 4 4 14 15 15 20 17 17 19 1 1 3 5 5 5 24 24 44 5 5 5 25 25 46 22 22 22 48 48 49 23 23 23 51 51 52 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 16 16 21 38 38 18 41 41 22 23 23 8 12 26 12 26 26 6 10 27 10 27 27 9 28 29 28 29 29 8 11 30 11 30 30 14 31 32 31 32 32 9 33 34 33 34 34 13 17 17 14 15 15 13 18 18 13 19 19 35 36 37 36 37 37 20 39 39 14 40 40 20 42 42 19 43 43 3 5 5 24 44 45 44 45 45 25 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 113.3089 113.1904 111.1122 122.3585 115.9027 120.659 110.2975 124.9826 124.7199 122.0586 122.0496 115.8918 110.7528 111.0868 107.5829 110.4413 108.9439 107.9227 109.3578 114.6724 106.7423 114.2548 105.1673 105.8577 110.4821 110.5979 110.1319 109.8181 109.9207 105.7885 110.6696 110.5134 107.769 111.5381 108.0978 108.1112 110.456 110.0969 110.7773 109.1758 108.469 107.7996 111.3575 111.2447 109.498 110.4641 107.9529 106.1298 117.6194 125.4656 116.8873 127.8402 122.6292 109.5283 119.7103 133.6662 106.6231 105.7694 132.9828 121.2478 112.6712 110.853 110.2151 108.5932 107.8132 106.4545 120.5512 120.0859 119.3629 107.7808 120.2596 131.9595 116.6833 121.9528 121.3638 121.9981 119.0659 118.9358 121.9789 123.0833 114.936 111.1822 109.7555 108.6168 110.9519 108.7719 107.4538 111.1831 108.351 111.6309 109.1371 111.1186 105.1811 111.085 111.2508 110.323 107.6913 108.2009 108.1688 111.3937 111.2669 110.2459 107.6206 108.1392 108.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 11 11 11 16 16 16 7 7 7 16 16 16 7 7 7 11 11 11 21 21 21 38 38 38 9 9 38 38 18 18 41 41 15 15 41 41 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 8 8 8 12 12 12 26 26 26 7 7 7 12 12 12 26 26 26 7 7 8 8 26 26 2 2 2 6 6 6 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 8 8 8 30 30 30 7 7 31 31 32 32 6 6 17 17 6 6 13 13 12 12 15 15 12 12 14 14 10 10 13 13 4 4 13 13 12 12 39 39 15 15 42 42 5 5 5 44 44 44 45 45 45 5 5 5 46 46 46 47 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 9 9 9 9 9 9 21 21 21 21 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 6 10 27 6 10 27 9 33 34 9 33 34 35 36 37 35 36 37 8 11 30 8 11 30 1 5 1 5 13 19 13 19 14 40 14 40 1 3 1 3 24 44 45 24 44 45 25 46 47 25 46 47 2 10 27 2 10 27 2 10 27 9 28 29 9 28 29 9 28 29 13 17 13 17 13 17 14 31 32 14 31 32 14 31 32 3 11 30 3 11 30 3 11 30 2 33 34 2 33 34 2 33 34 13 18 13 18 13 18 14 15 14 15 20 39 20 39 10 18 10 18 4 19 4 19 4 40 4 40 20 42 20 42 19 43 19 43 17 43 17 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -57.8673 71.9647 -171.1506 174.4523 -55.7157 61.169 58.4807 -65.2161 177.7922 -172.7643 63.5389 -53.4528 70.2536 -51.6766 -169.275 -58.5647 179.5051 61.9067 87.937 -148.0007 -30.0676 -80.2395 43.8228 161.7559 0.0012 -179.5202 167.6289 -11.8925 0.0975 -179.9697 -179.9073 0.0255 0.0928 179.9964 -179.9025 0.0012 -0.0122 179.5033 179.9979 -0.4867 90.0034 -146.8589 -29.6476 -90.006 33.1316 150.3429 89.9991 -150.0688 -34.7065 -89.9914 29.9406 145.303 55.1936 -74.8653 169.4981 178.3138 48.2549 -67.3817 -63.7702 166.1709 50.5343 -53.6824 68.1216 -175.3041 -177.1751 -55.371 61.2032 64.4559 -173.74 -57.1658 -25.3085 156.6727 97.9904 -80.0283 -143.0183 38.9629 -174.0217 65.3289 -53.8128 -46.6447 -167.2941 73.5642 68.589 -52.0605 -171.2022 177.0818 53.6085 -65.1145 54.819 -68.6543 172.6227 -61.1718 175.355 56.6319 -178.7401 -54.601 61.0327 -55.1783 68.9608 -175.4055 63.5368 -172.3242 -56.6905 22.8422 -157.4301 144.0402 -36.232 -98.7421 80.9856 1.7709 -178.8378 179.9617 -0.647 178.6479 -1.2709 0.6161 -179.3026 -0.4414 179.7641 -179.8975 0.3081 -179.7387 0.3188 -0.2488 179.8087 -179.9938 0.1181 -0.2406 179.8713 -179.8707 0.0174 0.0536 179.9418 -0.2771 179.8591 179.6422 -0.2216 -0.0709 179.793 -179.9598 -0.0958 -58.947 61.0134 -178.933 178.6042 -61.4354 58.6182 60.6116 -179.428 -59.3743 -60.7772 59.3125 179.1643 179.7586 -60.1517 59.7 64.2164 -175.6939 -55.8422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 17963 LenP2D= 55206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.81D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00453 0.00519 0.00596 0.00648 0.00730 0.00866 0.00903 0.00985 0.01016 0.01094 0.01306 0.01381 0.01417 0.01533 0.01650 0.01797 0.01857 0.01961 0.02024 0.02050 0.02075 0.02089 0.02107 0.02125 0.02161 0.02242 0.02572 0.02759 0.03562 0.03897 0.04212 0.04273 0.04369 0.04509 0.04794 0.04861 0.05130 0.05345 0.05449 0.05490 0.05559 0.05595 0.05612 0.05659 0.05693 0.05765 0.05783 0.05877 0.05978 0.06461 0.06976 0.07247 0.07561 0.07987 0.08866 0.08974 0.09131 0.09642 0.09785 0.09974 0.11644 0.12814 0.12959 0.13076 0.15139 0.15487 0.15774 0.15848 0.15995 0.15998 0.16000 0.16000 0.16000 0.16003 0.16006 0.16007 0.16021 0.16043 0.16119 0.16170 0.17145 0.18056 0.19232 0.20179 0.21901 0.22137 0.22221 0.22304 0.23082 0.23448 0.23935 0.24487 0.24664 0.24776 0.24989 0.25397 0.25666 0.27998 0.28314 0.28614 0.30139 0.30536 0.30670 0.31942 0.32762 0.33281 0.33536 0.33761 0.33825 0.33856 0.33880 0.33984 0.34036 0.34077 0.34121 0.34158 0.34184 0.34196 0.34226 0.34228 0.34242 0.34265 0.34273 0.34312 0.34353 0.34449 0.34659 0.34848 0.35049 0.35163 0.35488 0.35679 0.35953 0.36443 0.36684 0.37526 0.38001 0.39272 0.40627 0.41606 0.44220 0.44635 0.45251 0.45558 0.45903 0.46012 0.46499 0.47400 0.48825 0.50179 0.54063 0.85187 RFO step: Lambda=-9.67724158D-08. 1 2 3 0.00176880 0.00000201 0.00000000 0.00000111 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.41048 2.80671 2.78650 2.78156 2.78348 2.64533 1.92815 2.65045 2.67682 1.92234 2.64851 2.79601 2.78711 2.96402 2.93883 2.87791 2.09474 2.98560 2.09604 2.92473 2.09651 2.08798 2.91960 2.08592 2.85176 2.09075 2.09637 2.12735 2.09006 2.66884 2.66213 2.72029 2.69549 2.63367 2.67400 2.11379 2.08853 2.08952 2.70392 2.07233 2.05764 2.67320 2.07035 2.07166 2.91855 2.09315 2.08382 2.92692 2.09026 2.09348 2.08472 2.09047 2.09023 2.08908 2.08732 2.09020 2.01317 2.00648 1.98225 2.10726 2.04312 2.10455 1.91050 2.19380 2.17879 2.05405 2.16356 2.06371 1.92923 1.94395 1.85293 1.94839 1.87067 1.91474 1.89466 1.99233 1.86045 1.98626 1.86318 1.85797 1.92933 1.91721 1.92021 1.92020 1.90641 1.86954 1.95986 1.91162 1.86439 1.93302 1.89232 1.90045 1.91047 1.90602 1.90938 1.94922 1.92837 1.85950 1.93689 1.96625 1.89115 1.90378 1.90202 1.86132 2.03326 2.21155 2.03828 2.22933 2.14493 1.90877 2.07151 2.35788 1.85380 1.84862 2.33300 2.10155 1.99788 1.91020 1.91094 1.88178 1.87643 1.88313 2.10450 2.09817 2.08051 1.90307 2.10215 2.27797 2.03710 2.13905 2.10702 2.13992 2.07158 2.07167 2.12368 2.12940 2.03005 1.97339 1.88748 1.87489 1.92946 1.90805 1.88798 1.98745 1.87948 1.91359 1.90204 1.92927 1.84591 1.91661 1.94838 1.92756 1.89471 1.89136 1.88385 1.95038 1.92883 1.93230 1.87382 1.88890 1.88733 -1.00914 1.22673 -3.01042 2.91566 -1.13165 0.91439 0.99969 -1.14080 3.08734 -2.91435 1.22834 -0.82670 1.27646 -0.83791 -2.89871 -1.09573 3.07308 1.01228 1.57508 -2.55284 -0.49722 -1.31482 0.84044 2.89606 0.01923 -3.13350 2.90028 -0.25246 0.00315 -3.13335 3.13010 -0.00640 -0.00554 3.13610 -3.13265 0.00900 -0.05870 3.09407 3.01611 -0.11430 1.61059 -2.53011 -0.49608 -1.46813 0.67435 2.70838 1.54962 -2.62244 -0.62199 -1.65910 0.45203 2.45247 0.97400 -1.26531 2.97349 -3.13254 0.91134 -1.13305 -1.04907 2.99480 0.95042 -0.97499 1.14728 -3.08198 3.13408 -1.02683 1.02710 1.03699 -3.12392 -1.07000 -0.46285 2.69388 1.70300 -1.42345 -2.50917 0.64757 -3.07812 1.06616 -0.96282 -0.88980 -3.02872 1.22549 1.15760 -0.98131 -3.01028 3.08827 0.94503 -1.13911 0.96776 -1.17547 3.02357 -1.07973 3.06022 0.97608 -3.10439 -0.92813 1.09766 -0.93340 1.24285 -3.01453 1.14585 -2.96108 -0.93529 0.44500 -2.69866 2.55794 -0.58572 -1.65878 1.48075 0.02815 -3.13468 -3.12704 -0.00668 3.12228 -0.02285 -0.00413 3.13393 -0.02400 3.11911 3.13649 -0.00358 -3.12352 0.01380 0.00027 3.13759 -3.13421 0.00732 0.00549 -3.13617 3.12666 -0.00872 -0.00925 3.13855 0.00832 -3.13986 -3.12977 0.00523 -0.00138 -3.13639 3.13412 -0.00088 -1.08790 1.01442 3.11041 3.07632 -1.10455 0.99145 0.99981 3.10213 -1.08506 -1.06133 1.02418 3.11488 3.12337 -1.07430 1.01640 1.10184 -3.09584 -1.00513 0.00012 0.00004 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00007 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 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-0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00009 -0.00003 -0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00020 -0.00019 -0.00025 -0.00015 -0.00006 -0.00051 -0.00004 0.00005 0.00000 0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00000 -0.00005 -0.00016 0.00016 -0.00013 0.00011 -0.00019 0.00014 0.00007 -0.00002 -0.00003 -0.00005 -0.00005 0.00000 0.00005 0.00009 -0.00002 0.00010 -0.00021 0.00002 0.00003 0.00008 -0.00005 -0.00006 0.00016 -0.00001 0.00008 -0.00012 -0.00011 -0.00004 -0.00011 0.00008 0.00006 0.00012 -0.00018 0.00018 0.00000 0.00004 0.00001 -0.00004 0.00012 -0.00011 -0.00001 0.00005 0.00000 -0.00004 -0.00009 -0.00011 -0.00008 0.00006 0.00011 0.00014 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00008 0.00003 -0.00011 -0.00005 -0.00009 0.00007 0.00000 -0.00003 0.00011 0.00008 0.00012 -0.00033 0.00005 -0.00005 0.00014 -0.00008 -0.00004 -0.00007 0.00012 0.00002 0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00039 -0.00022 -0.00031 0.00046 0.00063 0.00054 0.00032 0.00032 0.00026 -0.00049 -0.00049 -0.00055 0.00035 0.00041 0.00036 0.00115 0.00122 0.00117 0.00038 0.00045 0.00049 0.00359 0.00367 0.00370 -0.00049 -0.00052 -0.00374 -0.00378 0.00018 -0.00011 0.00013 -0.00016 -0.00029 -0.00019 -0.00024 -0.00014 -0.00174 -0.00170 -0.00221 -0.00218 -0.00085 -0.00094 -0.00082 -0.00040 -0.00050 -0.00038 0.00233 0.00254 0.00260 0.00186 0.00207 0.00213 0.00028 0.00013 0.00004 0.00025 0.00011 0.00001 0.00048 0.00033 0.00024 -0.00010 -0.00016 -0.00011 -0.00014 -0.00019 -0.00014 -0.00021 -0.00027 -0.00021 -0.00013 0.00003 -0.00014 0.00001 -0.00026 -0.00011 0.00030 0.00038 0.00047 0.00033 0.00041 0.00050 0.00048 0.00056 0.00065 0.00016 0.00003 -0.00009 0.00024 0.00012 -0.00001 0.00011 -0.00002 -0.00014 -0.00023 -0.00029 -0.00007 -0.00017 -0.00023 -0.00001 -0.00008 -0.00014 0.00008 -0.00056 -0.00033 -0.00067 -0.00044 -0.00077 -0.00054 -0.00009 0.00042 -0.00023 0.00029 -0.00032 -0.00018 -0.00017 -0.00002 0.00046 0.00029 0.00001 -0.00016 -0.00044 -0.00020 -0.00001 0.00023 0.00006 -0.00005 0.00027 0.00016 0.00030 0.00030 -0.00002 -0.00002 -0.00004 0.00004 -0.00018 -0.00010 0.00013 0.00005 0.00014 0.00006 0.00015 0.00022 0.00021 0.00030 0.00037 0.00036 0.00018 0.00025 0.00024 -0.00030 -0.00027 -0.00027 -0.00055 -0.00052 -0.00052 -0.00073 -0.00070 -0.00069 2.41057 2.80699 2.78674 2.78180 2.78358 2.64549 1.92821 2.65038 2.67680 1.92234 2.64837 2.79609 2.78706 2.96393 2.93894 2.87790 2.09472 2.98540 2.09601 2.92474 2.09649 2.08796 2.91956 2.08588 2.85179 2.09077 2.09635 2.12722 2.09002 2.66888 2.66208 2.72028 2.69551 2.63361 2.67398 2.11375 2.08849 2.08948 2.70391 2.07231 2.05763 2.67316 2.07034 2.07165 2.91857 2.09314 2.08378 2.92688 2.09031 2.09339 2.08469 2.09042 2.09023 2.08910 2.08732 2.09018 2.01297 2.00629 1.98200 2.10711 2.04306 2.10404 1.91045 2.19385 2.17878 2.05408 2.16354 2.06368 1.92920 1.94401 1.85292 1.94835 1.87051 1.91490 1.89453 1.99244 1.86026 1.98640 1.86325 1.85794 1.92930 1.91716 1.92015 1.92020 1.90645 1.86963 1.95984 1.91171 1.86419 1.93304 1.89234 1.90053 1.91042 1.90596 1.90954 1.94921 1.92845 1.85937 1.93678 1.96621 1.89104 1.90386 1.90208 1.86144 2.03308 2.21173 2.03828 2.22936 2.14494 1.90873 2.07163 2.35776 1.85380 1.84867 2.33300 2.10151 1.99778 1.91009 1.91086 1.88184 1.87654 1.88327 2.10449 2.09819 2.08050 1.90311 2.10212 2.27795 2.03712 2.13909 2.10696 2.13994 2.07158 2.07165 2.12376 2.12943 2.02994 1.97334 1.88739 1.87496 1.92946 1.90802 1.88810 1.98752 1.87961 1.91326 1.90210 1.92922 1.84606 1.91653 1.94834 1.92749 1.89484 1.89139 1.88389 1.95037 1.92889 1.93225 1.87381 1.88891 1.88733 -1.00953 1.22651 -3.01073 2.91612 -1.13102 0.91493 1.00001 -1.14048 3.08760 -2.91484 1.22785 -0.82725 1.27681 -0.83750 -2.89835 -1.09457 3.07430 1.01345 1.57546 -2.55239 -0.49673 -1.31123 0.84411 2.89976 0.01874 -3.13403 2.89654 -0.25624 0.00333 -3.13346 3.13023 -0.00655 -0.00583 3.13591 -3.13290 0.00885 -0.06044 3.09237 3.01390 -0.11647 1.60975 -2.53105 -0.49690 -1.46854 0.67385 2.70800 1.55195 -2.61990 -0.61939 -1.65724 0.45409 2.45461 0.97428 -1.26518 2.97352 -3.13229 0.91144 -1.13304 -1.04859 2.99514 0.95065 -0.97509 1.14712 -3.08209 3.13395 -1.02702 1.02695 1.03678 -3.12419 -1.07021 -0.46298 2.69391 1.70286 -1.42343 -2.50943 0.64746 -3.07782 1.06653 -0.96235 -0.88947 -3.02831 1.22599 1.15809 -0.98075 -3.00963 3.08842 0.94507 -1.13921 0.96801 -1.17535 3.02356 -1.07962 3.06021 0.97593 -3.10461 -0.92842 1.09760 -0.93357 1.24262 -3.01455 1.14577 -2.96122 -0.93521 0.44444 -2.69899 2.55727 -0.58615 -1.65955 1.48021 0.02807 -3.13425 -3.12727 -0.00640 3.12196 -0.02303 -0.00430 3.13390 -0.02354 3.11940 3.13650 -0.00374 -3.12396 0.01360 0.00026 3.13782 -3.13415 0.00726 0.00577 -3.13600 3.12696 -0.00843 -0.00927 3.13853 0.00828 -3.13982 -3.12995 0.00513 -0.00125 -3.13633 3.13426 -0.00082 -1.08776 1.01464 3.11062 3.07661 -1.10417 0.99181 0.99999 3.10239 -1.08482 -1.06163 1.02391 3.11461 3.12282 -1.07482 1.01589 1.10111 -3.09654 -1.00583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000012 0.008808 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.445290e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 19 19 20 22 22 22 23 23 23 24 24 24 25 25 25 21 7 11 16 9 21 38 15 18 41 21 22 23 7 8 12 26 10 27 9 28 29 11 30 14 31 32 33 34 13 17 14 15 18 19 35 36 37 20 39 40 20 42 43 24 44 45 25 46 47 48 49 50 51 52 53 1.2756 1.4852 1.4746 1.4719 1.473 1.3998 1.0203 1.4026 1.4165 1.0173 1.4015 1.4796 1.4749 1.5685 1.5552 1.5229 1.1085 1.5799 1.1092 1.5477 1.1094 1.1049 1.545 1.1038 1.5091 1.1064 1.1093 1.1257 1.106 1.4123 1.4087 1.4395 1.4264 1.3937 1.415 1.1186 1.1052 1.1057 1.4309 1.0966 1.0889 1.4146 1.0956 1.0963 1.5444 1.1076 1.1027 1.5489 1.1061 1.1078 1.1032 1.1062 1.1061 1.1055 1.1046 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 11 9 9 21 15 15 18 21 21 22 7 7 7 8 8 12 2 2 2 6 6 10 6 6 6 9 9 28 3 3 3 8 8 11 7 7 7 14 14 31 2 2 2 9 9 33 6 6 13 12 12 14 10 10 13 4 4 13 2 2 2 35 35 36 12 12 20 4 4 14 15 15 20 17 17 19 1 1 3 5 5 5 24 24 44 5 5 5 25 25 46 22 22 22 48 48 49 23 23 23 51 51 52 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 16 16 21 38 38 18 41 41 22 23 23 8 12 26 12 26 26 6 10 27 10 27 27 9 28 29 28 29 29 8 11 30 11 30 30 14 31 32 31 32 32 9 33 34 33 34 34 13 17 17 14 15 15 13 18 18 13 19 19 35 36 37 36 37 37 20 39 39 14 40 40 20 42 42 19 43 43 3 5 5 24 44 45 44 45 45 25 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 115.3459 114.963 113.5746 120.7374 117.062 120.5819 109.4634 125.6954 124.8354 117.6885 123.963 118.242 110.5365 111.3799 106.165 111.6348 107.1812 109.7064 108.5563 114.1523 106.5961 113.8043 106.7523 106.4536 110.5427 109.8481 110.0196 110.0194 109.229 107.1167 112.2918 109.5276 106.8219 110.7542 108.4219 108.8877 109.462 109.207 109.3996 111.682 110.4872 106.5413 110.9757 112.6576 108.3548 109.0785 108.9777 106.6457 116.4971 126.7125 116.7851 127.7309 122.8953 109.3646 118.6886 135.0963 106.215 105.9182 133.6711 120.4101 114.4698 109.4464 109.489 107.8178 107.5116 107.8957 120.5791 120.2161 119.2045 109.0378 120.4443 130.5179 116.7172 122.5586 120.7233 122.6084 118.6927 118.6979 121.6779 122.0058 116.3131 113.067 108.1447 107.4233 110.5497 109.3233 108.1736 113.8724 107.6864 109.6407 108.979 110.5392 105.763 109.8138 111.6342 110.441 108.5592 108.3672 107.9364 111.7485 110.5141 110.7127 107.3617 108.2261 108.1362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 11 11 11 16 16 16 7 7 7 16 16 16 7 7 7 11 11 11 21 21 21 38 38 38 9 9 38 38 18 18 41 41 15 15 41 41 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 8 8 8 12 12 12 26 26 26 7 7 7 12 12 12 26 26 26 7 7 8 8 26 26 2 2 2 6 6 6 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 8 8 8 30 30 30 7 7 31 31 32 32 6 6 17 17 6 6 13 13 12 12 15 15 12 12 14 14 10 10 13 13 4 4 13 13 12 12 39 39 15 15 42 42 5 5 5 44 44 44 45 45 45 5 5 5 46 46 46 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 9 9 9 9 9 9 21 21 21 21 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 10 27 6 10 27 9 33 34 9 33 34 35 36 37 35 36 37 8 11 30 8 11 30 1 5 1 5 13 19 13 19 14 40 14 40 1 3 1 3 24 44 45 24 44 45 25 46 47 25 46 47 2 10 27 2 10 27 2 10 27 9 28 29 9 28 29 9 28 29 13 17 13 17 13 17 14 31 32 14 31 32 14 31 32 3 11 30 3 11 30 3 11 30 2 33 34 2 33 34 2 33 34 13 18 13 18 13 18 14 15 14 15 20 39 20 39 10 18 10 18 4 19 4 19 4 40 4 40 20 42 20 42 19 43 19 43 17 43 17 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 -57.8197 70.2866 -172.4842 167.0551 -64.8387 52.3905 57.2781 -65.3629 176.8915 -166.98 70.3789 -47.3666 73.136 -48.0088 -166.084 -62.7805 176.0747 57.9994 90.2457 -146.267 -28.4887 -75.3334 48.1539 165.9321 1.102 -179.5365 166.1737 -14.4648 0.1804 -179.5276 179.3416 -0.3664 -0.3177 179.6856 -179.4877 0.5155 -3.3634 177.2773 172.8104 -6.5488 92.2803 -144.9647 -28.4231 -84.1178 38.6372 155.1788 88.7866 -150.2549 -35.6377 -95.0593 25.8992 140.5165 55.8059 -72.4971 170.3683 -179.4814 52.2157 -64.919 -60.1075 171.5895 54.4549 -55.8628 65.7343 -176.5843 179.5698 -58.833 58.8483 59.4152 -178.9877 -61.3064 -26.5196 154.3482 97.5747 -81.5574 -143.7649 37.1029 -176.363 61.0863 -55.1654 -50.9819 -173.5327 70.2156 66.3258 -56.2249 -172.4766 176.9446 54.1463 -65.2664 55.4487 -67.3496 173.2377 -61.8639 175.3378 55.9251 -177.8682 -53.1781 62.8914 -53.4798 71.2103 -172.7201 65.6524 -169.6575 -53.588 25.4964 -154.622 146.5593 -33.5591 -95.0409 84.8407 1.6131 -179.6037 -179.1662 -0.383 178.8934 -1.3093 -0.2366 179.5608 -1.375 178.712 179.7079 -0.2051 -178.9646 0.7906 0.0154 179.7706 -179.5772 0.4191 0.3147 -179.689 179.1446 -0.4998 -0.5299 179.8257 0.4768 -179.9008 -179.3226 0.2998 -0.0793 -179.7017 179.5721 -0.0503 -62.3323 58.1219 178.2136 176.26 -63.2859 56.8058 57.285 177.7392 -62.1691 -60.8099 58.6813 178.4697 178.956 -61.5529 58.2356 63.1305 -177.3784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 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-0.11289 0.01280 0.05454 -0.00472 -0.00573 0.01745 0.00383 0.00803 -0.00041 -0.00123 0.00181 0.00093 0.00277 0.00130 -0.00086 -0.01802 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.9475 -1.6121 5.7685 6.0640 -124.8749 -143.3208 -149.3966 2.4487 -3.7649 -0.6455 14.3226 -4.1234 -10.1992 2.4487 -3.7649 -0.6455 97.1023 4.8598 9.2622 35.8193 45.3301 123.7934 44.6121 4.7317 -7.3498 -3.9929 -9947.2047 -2533.1417 -1395.5599 113.9849 281.6628 74.2727 -16.7631 54.7480 -16.9371 -2156.8511 -1969.7847 -671.4804 72.9790 3.2866 33.6306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 AuxInfo=1/0/N:24,25,16,22,23,20,17,19,10,8,18,11,14,9,12,6,15,7,13,21,4,3,2,5,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,25.1/rA:53O1NNNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s8;s7;s2s9;s6;s12;s10s13;s4s13;s2;s12;s4s14;s15;s17s19;s1s3s5;s5;s5;s22;s23;s6;s7;s8;s8;s9;s10;s10;s11;s11;s16;s16;s16;s3;s17;s18;s4;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3719350 0.1052825 0.0966389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 294 295 295 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 17806 LenP2D= 54573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 294 294 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1071.21925194684 -1071.23763196733 -0.018380020486 -1071.57442824443 -0.336796277102 -1071.51175383131 0.062674413120 -1071.71664876295 -0.204894931643 -1071.73338469924 -0.016735936294 -1071.73497624820 -0.001591548958 -1071.73521164240 -0.000235394200 -1071.73522959810 -0.000017955696 -1071.73511640777 0.000113190334 -1071.73511645801 -0.000000050247 -1071.73511734919 -0.000000891177 -1071.73511758697 -0.000000237781 -1071.73511765617 -0.000000069196 -1071.73511765989 -0.000000003723 -1071.73511766012 -0.000000000225 -1071.73511766012 -0.000000000008 -1071.73511766009 0.000000000032 -1071.73511766 18 1.067782805144e+03 -6.972102369950e+03 2.593984340771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 2818572288 MDV= 1715107535 LenX= 1715107535 LenY= 1715013458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72775310e-01 -6.34263712e-01 2.26949878e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000841804 0.019130269 -0.048214116 -0.001086421 0.003166541 -0.003013495 -0.009026470 -0.004789209 0.008346644 0.025403476 0.016008696 0.011960865 0.009467647 -0.009371034 0.004373988 0.009969814 -0.006683730 0.007065472 0.005055448 0.011182295 -0.003425321 0.001740058 0.001453907 -0.001719041 0.004350193 0.002493939 -0.009189958 -0.001497869 0.002300864 -0.003274167 -0.005702169 0.001013294 -0.009128848 -0.006122771 -0.001745578 -0.005296077 -0.024286177 -0.007462602 -0.016628342 -0.010831275 -0.019709611 0.001737789 0.018133920 0.018059750 0.004047650 -0.001047379 -0.004010535 -0.008219087 -0.010949509 -0.006935790 -0.005675021 0.001887321 -0.013870589 0.009483224 0.002406630 0.009240887 -0.003565251 0.011676671 0.011156714 0.003549725 -0.009297581 -0.009131538 0.040665915 0.006415894 0.002266018 -0.013465387 -0.005476919 0.002539118 -0.001033783 -0.007935235 -0.002157072 -0.002967065 0.003827500 0.000618644 0.009653005 -0.004028537 -0.003730904 -0.004618667 0.003772830 -0.002405258 -0.002821648 0.002661520 -0.000906663 0.006945765 -0.002377386 0.003342595 -0.002932289 -0.001180773 -0.000274930 -0.004081703 -0.001162755 -0.007598256 0.000306676 -0.008441225 -0.002436888 0.004451898 0.000619722 0.001457121 0.016941692 -0.002448939 -0.004608450 -0.002693651 0.002608289 -0.005288761 0.012679408 0.006240810 0.000528688 -0.002356503 -0.006027701 -0.002665450 -0.001682433 -0.000548645 -0.000963238 0.006218931 -0.004035844 0.001354827 -0.005165478 0.000457811 -0.004643929 0.003119223 0.005039243 0.002084915 0.002875156 0.005698039 0.005822017 0.000883257 0.000982663 0.004918848 -0.002518894 -0.001242157 0.003067148 0.006740349 0.003406109 0.004195280 -0.003257309 -0.006494223 -0.001209441 0.000986538 0.002359715 -0.007679352 -0.000922678 0.003223836 -0.001040507 -0.004299408 -0.003779267 -0.005041087 0.004589045 -0.007018497 0.003658669 -0.002566478 0.006492082 0.001429287 -0.001128593 -0.002730174 0.005311997 -0.000383320 0.000036855 -0.001441926 0.008621800 0.048214116 0.008633331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.75330364274 -1071.75331808993 -0.000014447198 -1071.75331778966 0.000000300271 -1071.75331820976 -0.000000420092 -1071.75331822060 -0.000000010847 -1071.75331822415 -0.000000003547 -1071.75331822457 -0.000000000424 -1071.75331822456 0.000000000011 -1071.75331822455 0.000000000011 -1071.75331822 9 1.066319436928e+03 -6.911492255464e+03 2.564649335331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 2818572288 MDV= 1715107535 LenX= 1715107535 LenY= 1715013458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.703970 -14.035752 -14.011430 -14.005574 -13.983684 -10.002140 -9.940182 -9.928140 -9.924523 -9.924444 -9.923699 -9.920750 -9.916581 -9.908482 -9.897338 -9.896996 -9.896652 -9.896285 -9.894534 -9.892165 -9.891720 -9.884155 -9.883543 -9.882450 -9.877563 -0.934849 -0.886605 -0.843652 -0.840206 -0.819386 -0.764847 -0.728202 -0.708750 -0.696260 -0.683127 -0.663598 -0.657816 -0.649661 -0.623920 -0.606507 -0.583184 -0.576053 -0.567916 -0.541249 -0.538945 -0.529813 -0.518159 -0.498318 -0.475880 -0.465366 -0.459672 -0.440019 -0.432938 -0.425522 -0.420902 -0.411295 -0.404476 -0.402122 -0.394797 -0.383058 -0.377896 -0.374576 -0.373376 -0.369069 -0.361635 -0.358054 -0.355497 -0.352045 -0.347866 -0.337954 -0.336490 -0.329791 -0.328222 -0.325040 -0.318503 -0.317627 -0.313940 -0.307848 -0.299927 -0.293384 -0.287489 -0.286256 -0.273272 -0.272217 -0.263227 -0.228479 -0.199616 -0.191424 -0.188263 -0.183294 -0.169577 -0.153242 -0.033777 -0.002356 0.021991 0.031623 0.049126 0.054638 0.077336 0.087712 0.091394 0.095951 0.100133 0.104022 0.105968 0.107797 0.111732 0.117146 0.118275 0.123500 0.129074 0.130416 0.136088 0.142512 0.144112 0.147018 0.147841 0.152078 0.158696 0.161391 0.163253 0.164560 0.167976 0.171889 0.176681 0.181470 0.184484 0.190613 0.192146 0.194535 0.200284 0.204142 0.207327 0.208877 0.213641 0.217266 0.221403 0.223844 0.230977 0.233758 0.237849 0.239702 0.248495 0.253974 0.254280 0.261738 0.264444 0.269891 0.272132 0.277707 0.287779 0.288571 0.295518 0.299332 0.303089 0.305563 0.313939 0.321120 0.327587 0.331803 0.336214 0.341289 0.344614 0.348265 0.357615 0.362707 0.365478 0.371862 0.375533 0.379506 0.387494 0.390820 0.393987 0.398855 0.403793 0.404291 0.411479 0.417599 0.420703 0.425634 0.428574 0.431805 0.438582 0.445414 0.457204 0.462454 0.470336 0.474522 0.483975 0.495742 0.501698 0.507225 0.514867 0.520327 0.526636 0.537332 0.544883 0.551884 0.563478 0.571380 0.583655 0.591527 0.599526 0.607768 0.620313 0.625895 0.645914 0.653457 0.661696 0.675912 0.678338 0.707799 0.718206 0.748952 0.752050 0.765822 0.772686 0.788703 0.804375 0.813496 0.820493 0.833710 0.837260 0.847227 0.857470 0.868930 0.882062 0.890198 0.897645 0.908853 0.917900 0.923699 0.944179 0.956295 0.965215 0.974357 0.982318 0.985982 0.992281 1.006645 1.024420 1.028096 1.044962 1.050125 1.061627 1.073675 1.079782 1.086652 1.089593 1.093839 1.107719 1.116062 1.120318 1.130035 1.137402 1.139535 1.157599 1.162617 1.165226 1.175572 1.189037 1.200935 1.221287 1.225398 1.238270 1.262040 1.278829 1.304329 1.317299 1.329805 1.346004 1.423314 1.426399 1.457739 1.477005 1.486951 1.500300 1.549989 1.600469 1.643509 1.745761 22.340663 22.413297 22.504116 22.524063 22.537792 22.546921 22.582674 22.588361 22.606806 22.618504 22.632983 22.647579 22.656209 22.682801 22.705257 22.707289 22.719676 22.745079 22.782620 22.835213 31.501441 31.524638 31.552165 31.575603 41.595393 29.118016 22.045857 22.046691 22.045432 22.048647 15.959945 15.959353 15.953676 15.956039 15.958534 15.959488 15.959295 15.957249 15.957535 15.956855 15.957268 15.955654 15.953296 15.956453 15.956771 15.953097 15.954945 15.949357 15.956148 15.957303 2.275636 1.808153 1.951227 1.885892 1.922227 1.538385 1.497721 1.522475 1.452390 1.586996 1.572959 1.559917 1.643734 1.527068 1.529467 1.501747 1.442641 1.494688 1.504022 1.439595 1.508840 1.383203 1.548067 1.422175 1.398626 1.265275 1.255479 1.087568 1.347856 1.295903 1.305103 1.230488 1.129201 1.137171 1.103264 1.158610 1.342602 1.165979 1.177250 1.347295 1.238293 1.420624 1.349890 1.208882 1.284798 1.148746 1.388268 1.543533 1.350907 1.404285 1.375536 1.318453 1.260936 1.335234 1.202929 1.364830 1.282696 1.189562 1.459349 1.444658 1.248718 2.069472 1.325770 2.094240 2.009321 1.442998 1.696994 1.473228 1.583010 2.132245 1.528346 1.348007 1.243505 1.212405 1.037112 1.081972 1.511024 1.338723 1.098469 1.324482 1.282147 1.310639 1.275194 1.265721 1.465624 1.154729 1.205457 1.277781 1.371804 1.275188 1.302214 1.403582 1.265632 1.050950 1.325882 1.390585 1.116256 1.181878 1.335272 1.317994 1.040013 1.223655 1.308358 1.387950 1.369837 1.506561 1.545103 1.394142 1.406336 1.253715 1.465658 1.589778 1.376325 1.265036 1.499713 1.452229 1.421999 1.377667 1.627173 1.595458 1.401408 1.353185 1.796923 1.427091 1.580401 1.430779 1.551338 1.610745 1.436025 1.626364 1.758047 1.673984 1.934395 1.682082 1.779081 1.579603 1.994618 1.490633 1.821075 1.928027 1.799329 2.085566 1.954334 1.664476 2.151003 2.099953 1.837907 1.743714 2.257596 1.813859 1.781806 2.025046 2.156850 2.102382 2.151771 1.960202 2.491485 2.103695 2.265028 2.079778 2.365499 2.289098 1.932488 2.065797 1.997363 2.174808 1.920269 2.029482 3.234542 1.879073 2.031972 1.883294 2.228182 2.158127 2.149060 1.945980 1.950187 2.281226 2.280821 2.230167 2.197358 3.003277 2.216274 2.167729 2.463452 2.597108 2.403352 2.430591 2.331084 2.328713 2.426098 2.473752 2.567674 2.518518 2.562926 2.554374 2.548237 2.888510 2.462864 2.740261 2.510165 2.855241 2.850168 2.887601 2.744276 2.798440 2.795715 2.863745 2.868895 2.931659 2.963532 2.887403 2.904544 2.838598 2.902801 2.687512 2.701187 2.748955 2.694125 2.724880 2.567538 2.703177 2.867547 2.693598 2.724261 2.747063 2.687777 2.778977 2.720765 2.685544 2.745659 2.709815 2.679113 2.720213 2.716728 2.845402 2.792080 2.930671 2.725970 2.995204 2.799444 2.888950 2.978644 2.957880 2.902555 2.941244 3.046933 3.078276 3.163419 3.785499 3.385782 3.419897 3.576758 3.802712 3.520994 5.143211 57.409620 57.395419 57.408390 57.408956 57.409059 57.402362 57.406018 57.407496 57.407585 57.379373 57.404866 57.383132 57.399016 57.401938 57.385877 57.398469 57.400772 57.391944 57.393440 57.390122 80.072090 80.072309 80.073475 80.071163 105.844163 1.066319436928D+03 PT6043.100S 2017-04-14T04:26:59.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13242 0.85930 0.96508 0.84123 1.25315 1.11561 1.05033 0.43158 0.38767 0.24688 1.15933 0.83088 0.82540 0.76530 0.91516 0.90558 1.21442 0.03404 0.02006 0.36773 1.15906 0.83118 0.81458 0.72240 1.01713 1.13999 0.98787 0.21749 0.38522 0.14975 1.15908 0.83116 0.82877 0.69819 1.05662 1.02176 1.06780 0.25507 0.17568 0.28064 1.15911 0.83118 0.81198 0.68249 1.01204 1.11427 0.97934 0.16443 0.29524 0.09948 1.17426 0.81395 0.71555 0.66756 0.87090 0.85289 0.91857 0.02720 0.02673 0.19251 1.17440 0.81400 0.72480 0.63287 0.84699 0.84757 0.87678 0.08489 0.07322 0.10984 1.17427 0.81403 0.72464 0.62511 0.86323 0.90761 0.90827 0.08265 0.21161 0.19860 1.17427 0.81405 0.73071 0.54702 0.81592 0.87906 0.92836 -0.00032 -0.00801 0.15121 1.17419 0.81409 0.71913 0.65905 0.89954 0.91097 0.88975 0.23318 0.18444 0.13453 1.17428 0.81406 0.72982 0.64603 0.85201 0.90602 0.89953 0.12064 0.14643 0.20333 1.17433 0.81374 0.75441 0.37707 0.86443 0.89499 0.85147 -0.11693 -0.06861 -0.04262 1.17416 0.81360 0.74816 0.44785 0.89972 0.90695 0.89162 0.07791 0.05853 0.18056 1.17420 0.81382 0.74617 0.33978 0.88487 0.89677 0.87560 -0.03773 -0.06205 0.00100 1.17422 0.81383 0.76096 0.25791 0.87732 0.93584 0.83239 0.07869 -0.02660 0.06874 1.17423 0.81427 0.73556 0.68924 0.94862 0.81597 0.94234 0.24335 0.10118 0.20821 1.17430 0.81403 0.74648 0.55187 0.88161 0.89602 0.87159 0.21937 0.09588 0.24950 1.17427 0.81413 0.74618 0.53406 0.88854 0.82693 0.91721 0.16891 0.15860 0.24018 1.17429 0.81413 0.74337 0.53806 0.89286 0.89285 0.86477 0.19171 0.12863 0.15643 1.17438 0.81413 0.75318 0.50860 0.86496 0.90569 0.84963 0.05734 0.15342 0.13067 1.17441 0.81443 0.78853 0.10899 0.84460 0.81844 0.86302 0.10670 0.15122 0.06353 1.17427 0.81428 0.73593 0.60504 0.83211 0.87897 0.94687 0.07172 0.14143 0.16135 1.17426 0.81427 0.73429 0.61899 0.95193 0.91165 0.79690 0.21238 0.15076 0.06010 1.17422 0.81434 0.72922 0.65964 0.89718 0.91017 0.91893 0.16550 0.19041 0.20696 1.17422 0.81434 0.72846 0.65795 0.91867 0.90940 0.89976 0.20963 0.18138 0.16177 0.51677 0.23306 0.52093 0.23533 0.51816 0.26342 0.51601 0.22046 0.51368 0.21310 0.51821 0.25478 0.51893 0.24967 0.52273 0.30897 0.51834 0.24408 0.52075 0.27703 0.51690 0.25043 0.51707 0.25241 0.50488 0.20762 0.52057 0.23295 0.51918 0.21515 0.49934 0.19997 0.52049 0.24950 0.52031 0.25948 0.52152 0.27310 0.51397 0.23058 0.51985 0.24859 0.52270 0.26274 0.51199 0.23487 0.51591 0.28150 0.51437 0.27210 0.51437 0.26219 0.51377 0.25956 0.51414 0.27030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283233 -0.037905 -0.424665 -0.374773 -0.149548 -0.260123 -0.185355 -0.510016 -0.032280 -0.618872 -0.492154 0.497727 -0.199042 0.367565 0.226690 -0.672972 -0.500661 -0.468997 -0.397085 -0.211986 0.266121 -0.361977 -0.425529 -0.666581 -0.655577 0.250166 0.243742 0.218425 0.263527 0.273227 0.227012 0.231401 0.168296 0.237581 0.202219 0.232672 0.230524 0.287497 0.246476 0.265673 0.300692 0.230012 0.220209 0.205378 0.255447 0.231563 0.214563 0.253140 0.202588 0.213537 0.223433 0.226664 0.215562 0.00000 -10.00214 -9.94018 -9.92814 -9.92452 -9.92444 -9.92370 -9.92075 -9.91658 -9.90848 -9.89734 -9.89700 -9.89665 -9.89629 -9.89453 -9.89216 -9.89172 -9.88415 -9.88354 -9.88245 -9.87756 -0.93485 -0.88660 -0.84365 -0.84021 -0.81939 -0.76485 -0.72820 -0.70875 -0.69626 -0.68313 -0.66360 -0.65782 -0.64966 -0.62392 -0.60651 -0.58318 -0.57605 -0.56792 -0.54125 -0.53895 -0.52981 -0.51816 -0.49832 -0.47588 -0.46537 -0.45967 -0.44002 -0.43294 -0.42552 -0.42090 -0.41129 -0.40448 -0.40212 -0.39480 -0.38306 -0.37790 -0.37458 -0.37338 -0.36907 -0.36164 -0.35805 -0.35550 -0.35205 -0.34787 -0.33795 -0.33649 -0.32979 -0.32822 -0.32504 -0.31850 -0.31763 -0.31394 -0.30785 -0.29993 -0.29338 -0.28749 -0.28626 -0.27327 -0.27222 -0.26323 -0.22848 -0.19962 -0.19142 -0.18826 -0.18329 -0.16958 -0.15324 -0.03378 -0.00236 0.02199 0.03162 0.04913 0.05464 0.07734 0.08771 0.09139 0.09595 0.10013 0.10402 0.10597 0.10780 0.11173 0.11715 0.11827 0.12350 0.12907 0.13042 0.13609 0.14251 0.14411 0.14702 0.14784 0.15208 0.15870 0.16139 0.16325 0.16456 0.16798 0.17189 0.17668 0.18147 0.18448 0.19061 0.19215 0.19454 0.20028 0.20414 0.20733 0.20888 0.21364 0.21727 0.22140 0.22384 0.23098 0.23376 0.23785 0.23970 0.24850 0.25397 0.25428 0.26174 0.26444 0.26989 0.27213 0.27771 0.28778 0.28857 0.29552 0.29933 0.30309 0.30556 0.31394 0.32112 0.32759 0.33180 0.33621 0.34129 0.34461 0.34827 0.35762 0.36271 0.36548 0.37186 0.37553 0.37951 0.38749 0.39082 0.39399 0.39886 0.40379 0.40429 0.41148 0.41760 0.42070 0.42563 0.42857 0.43181 0.43858 0.44541 0.45720 0.46245 0.47034 0.47452 0.48398 0.49574 0.50170 0.50722 0.51487 0.52033 0.52664 0.53733 0.54488 0.55188 0.56348 0.57138 0.58365 0.59153 0.59953 0.60777 0.62031 0.62589 0.64591 0.65346 0.66170 0.67591 0.67834 0.70780 0.71821 0.74895 0.75205 0.76582 0.77269 0.78870 0.80438 0.81350 0.82049 0.83371 0.83726 0.84723 0.85747 0.86893 0.88206 0.89020 0.89764 0.90885 0.91790 0.92370 0.94418 0.95629 0.96522 0.97436 0.98232 0.98598 0.99228 1.00665 1.02442 1.02810 1.04496 1.05013 1.06163 1.07368 1.07978 1.08665 1.08959 1.09384 1.10772 1.11606 1.12032 1.13003 1.13740 1.13954 1.15760 1.16262 1.16523 1.17557 1.18904 1.20093 1.22129 1.22540 1.23827 1.26204 1.27883 1.30433 1.31730 1.32980 1.34600 1.42331 1.42640 1.45774 1.47700 1.48695 1.50030 1.54999 1.60047 1.64351 1.74576 22.34066 22.41330 22.50412 22.52406 22.53779 22.54692 22.58267 22.58836 22.60681 22.61850 22.63298 22.64758 22.65621 22.68280 22.70526 22.70729 22.71968 22.74508 22.78262 22.83521 31.50144 31.52464 31.55217 31.57560 41.59539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 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0.51124 0.27397 0.50947 0.26360 0.50890 0.27524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.323511 -0.065075 -0.430448 -0.405123 -0.162107 -0.231036 -0.174639 -0.499076 -0.011180 -0.612962 -0.462536 0.491986 -0.202152 0.368223 0.228131 -0.646226 -0.502334 -0.446267 -0.374986 -0.203213 0.285169 -0.348813 -0.402904 -0.660003 -0.651070 0.243735 0.240857 0.209354 0.255615 0.268219 0.223418 0.222686 0.156192 0.228451 0.190541 0.226145 0.225467 0.286527 0.240411 0.262710 0.300480 0.225358 0.214094 0.198516 0.258730 0.226508 0.217321 0.252066 0.199184 0.211989 0.214790 0.226935 0.215854 0.00000 3.34746741e-01 -6.49508023e-01 2.17454885e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8508 -1.6509 5.5272 5.8308 -123.1226 -143.6621 -149.1484 2.8199 -4.7335 -0.8379 15.5218 -5.0178 -10.5040 2.8199 -4.7335 -0.8379 97.1747 2.9244 4.9571 33.6247 48.4160 125.7157 35.5804 2.9498 -12.6656 -4.7676 -10265.8344 -2529.3635 -1457.6393 128.8049 342.4178 46.1429 21.8984 98.8612 20.6833 -2234.7858 -2066.6294 -669.4457 64.8342 19.3162 16.9250 0 -1071.7533182 4.441E-9 2.848E-5 11.5400743,-3.7305822,-7.8094921,2.0965447,-3.5192499,-0.6229484 C01 [X(C20H28N4O1)] 0.3347467 -0.649508 2.1745489 @ 0.000015508 0.000045786 -0.000105616 -0.000043931 0.000003869 -0.000049744 -0.000031423 -0.000004612 -0.000001394 -0.000024213 0.000020683 -0.000026466 0.000057942 -0.000076328 -0.000020705 0.000073956 -0.000022954 -0.000017175 0.000050835 0.000040720 0.000045091 -0.000040789 0.000031673 0.000036281 0.000045357 -0.000038418 -0.000037894 -0.000013010 -0.000002835 -0.000034927 -0.000021598 -0.000000348 0.000065365 -0.000041937 0.000047843 -0.000048119 0.000026519 -0.000018993 -0.000001132 0.000015254 0.000023165 0.000013321 0.000013021 -0.000048616 0.000027221 0.000012746 -0.000059770 0.000002600 0.000014684 -0.000012106 0.000016652 -0.000020420 0.000016459 -0.000018287 -0.000011276 -0.000004695 0.000004183 0.000003273 -0.000002053 0.000007393 -0.000064658 -0.000054978 0.000158000 -0.000023211 0.000094534 -0.000005603 0.000006589 0.000020083 -0.000020371 -0.000012886 -0.000038562 -0.000012858 0.000000189 -0.000002456 0.000012424 -0.000013957 0.000003654 0.000012370 -0.000010253 -0.000005492 0.000008046 -0.000007089 -0.000008812 -0.000015757 0.000007867 -0.000014655 -0.000001276 -0.000007411 0.000009662 0.000014269 -0.000004967 0.000000079 0.000002537 0.000013383 -0.000008257 0.000006191 0.000000741 0.000003999 -0.000041154 0.000011834 0.000006427 -0.000001711 -0.000004987 0.000011298 -0.000011320 -0.000007616 0.000012281 0.000013075 0.000008814 0.000011837 -0.000000950 0.000005241 0.000030000 0.000009083 0.000005682 0.000000107 0.000009077 0.000003258 0.000002376 -0.000011784 -0.000007201 -0.000003686 0.000004000 -0.000005789 -0.000000351 -0.000004458 0.000000218 -0.000004120 0.000003607 0.000002972 -0.000028273 0.000001449 -0.000002911 -0.000010731 0.000011189 -0.000003238 -0.000012313 0.000008402 0.000008956 0.000023480 -0.000002148 0.000001564 0.000014194 0.000011716 0.000015479 0.000017723 -0.000001163 0.000006864 -0.000000400 0.000002292 -0.000005557 -0.000001709 -0.000000327 0.000003677 -0.000006562 0.000000342 -0.000002096 0.000001158 -0.000013838 312.2401999999998 AuxInfo=1/0/N:24,25,16,22,23,20,17,19,10,8,18,11,14,9,12,6,15,7,13,21,4,3,2,5,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,25.1/rA:53O1NNNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s8;s7;s2s9;s6;s12;s10s13;s4s13;s2;s12;s4s14;s15;s17s19;s1s3s5;s5;s5;s22;s23;s6;s7;s8;s8;s9;s10;s10;s11;s11;s16;s16;s16;s3;s17;s18;s4;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000005406 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H28N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2401999999998 0 1 AuxInfo=1/0/N:24,25,16,22,23,20,17,19,10,8,18,11,14,9,12,6,15,7,13,21,4,3,2,5,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,25.1/rA:53O1NNNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s8;s7;s2s9;s6;s12;s10s13;s4s13;s2;s12;s4s14;s15;s17s19;s1s3s5;s5;s5;s22;s23;s6;s7;s8;s8;s9;s10;s10;s11;s11;s16;s16;s16;s3;s17;s18;s4;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24280.inp" -scrdir="/scratch/" chk=000005406-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000062 0.091263 0.023736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.339122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2208.7701244853 306 712 306 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H28N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 AuxInfo=1/0/N:24,25,16,22,23,20,17,19,10,8,18,11,14,9,12,6,15,7,13,21,4,3,2,5,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,25.1/rA:53O1NNNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s8;s7;s2s9;s6;s12;s10s13;s4s13;s2;s12;s4s14;s15;s17s19;s1s3s5;s5;s5;s22;s23;s6;s7;s8;s8;s9;s10;s10;s11;s11;s16;s16;s16;s3;s17;s18;s4;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3719350 0.1052825 0.0966389 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 17806 LenP2D= 54573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 294 295 295 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1071.26607536776 -1071.21608360858 0.049991759184 -1071.57173269045 -0.355649081874 -1071.54994648256 0.021786207891 -1071.71610264178 -0.166156159222 -1071.75141354003 -0.035310898246 -1071.75296746951 -0.001553929476 -1071.75337477900 -0.000407309498 -1071.75339909233 -0.000024313327 -1071.75340276972 -0.000003677392 -1071.75335599361 0.000046776117 -1071.75335662429 -0.000000630684 -1071.75335635820 0.000000266093 -1071.75335682043 -0.000000462232 -1071.75335683337 -0.000000012943 -1071.75335683464 -0.000000001265 -1071.75335683471 -0.000000000070 -1071.75335683472 -0.000000000009 -1071.75335683 18 1.066319174419e+03 -6.911491446492e+03 2.564648790753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117933558. IVT= 305584 IEndB= 305584 NGot= 2818572288 MDV= 1715105799 LenX= 1715105799 LenY= 1715011722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117643500. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.77D+02 9.77D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.09D+02 2.24D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.87D-01 5.06D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 9.86D-05 7.72D-04. 88 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.20D-08 7.05D-06. 3 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 8.25D-13 5.65D-08. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 7.41D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 729 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.509 11.250 240.490 -24.436 26.057 208.627 439.784 17.063 424.702 -69.993 84.513 413.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6134.500S 2017-04-14T04:35:42.000+02:00 -18.70398 -14.03575 -14.01144 -14.00559 -13.98370 -10.00215 -9.94018 -9.92814 -9.92452 -9.92445 -9.92371 -9.92076 -9.91659 -9.90848 -9.89734 -9.89700 -9.89665 -9.89628 -9.89454 -9.89217 -9.89172 -9.88416 -9.88354 -9.88245 -9.87757 -0.93486 -0.88660 -0.84366 -0.84021 -0.81939 -0.76485 -0.72821 -0.70875 -0.69626 -0.68313 -0.66360 -0.65782 -0.64966 -0.62392 -0.60651 -0.58318 -0.57605 -0.56792 -0.54125 -0.53895 -0.52981 -0.51817 -0.49832 -0.47588 -0.46537 -0.45968 -0.44002 -0.43294 -0.42552 -0.42090 -0.41130 -0.40448 -0.40212 -0.39480 -0.38306 -0.37790 -0.37458 -0.37338 -0.36907 -0.36164 -0.35806 -0.35550 -0.35205 -0.34787 -0.33795 -0.33649 -0.32979 -0.32822 -0.32504 -0.31851 -0.31763 -0.31394 -0.30785 -0.29993 -0.29339 -0.28749 -0.28626 -0.27327 -0.27222 -0.26323 -0.22848 -0.19962 -0.19142 -0.18827 -0.18330 -0.16958 -0.15325 -0.03378 -0.00235 0.02199 0.03162 0.04912 0.05464 0.07734 0.08770 0.09140 0.09595 0.10013 0.10402 0.10596 0.10778 0.11173 0.11713 0.11826 0.12350 0.12907 0.13040 0.13609 0.14251 0.14411 0.14701 0.14784 0.15207 0.15869 0.16138 0.16325 0.16456 0.16797 0.17188 0.17667 0.18146 0.18448 0.19061 0.19214 0.19453 0.20028 0.20413 0.20733 0.20887 0.21364 0.21726 0.22140 0.22384 0.23097 0.23374 0.23784 0.23969 0.24848 0.25397 0.25427 0.26173 0.26443 0.26988 0.27212 0.27770 0.28776 0.28856 0.29551 0.29932 0.30307 0.30556 0.31394 0.32111 0.32757 0.33179 0.33621 0.34128 0.34461 0.34826 0.35760 0.36270 0.36547 0.37185 0.37552 0.37949 0.38747 0.39080 0.39395 0.39885 0.40377 0.40428 0.41148 0.41760 0.42069 0.42563 0.42856 0.43182 0.43856 0.44541 0.45719 0.46245 0.47033 0.47452 0.48395 0.49572 0.50169 0.50722 0.51486 0.52032 0.52662 0.53733 0.54486 0.55187 0.56345 0.57137 0.58365 0.59151 0.59952 0.60777 0.62031 0.62588 0.64591 0.65345 0.66171 0.67591 0.67834 0.70779 0.71822 0.74894 0.75205 0.76582 0.77269 0.78870 0.80437 0.81350 0.82049 0.83371 0.83725 0.84720 0.85746 0.86893 0.88206 0.89020 0.89765 0.90884 0.91789 0.92370 0.94417 0.95629 0.96521 0.97435 0.98230 0.98598 0.99228 1.00663 1.02442 1.02809 1.04495 1.05012 1.06163 1.07367 1.07978 1.08665 1.08959 1.09383 1.10771 1.11605 1.12031 1.13003 1.13740 1.13953 1.15759 1.16261 1.16522 1.17557 1.18903 1.20093 1.22130 1.22539 1.23827 1.26204 1.27883 1.30431 1.31730 1.32979 1.34600 1.42330 1.42639 1.45773 1.47702 1.48694 1.50029 1.54996 1.60047 1.64348 1.74575 22.34066 22.41328 22.50412 22.52406 22.53779 22.54692 22.58267 22.58836 22.60680 22.61850 22.63298 22.64758 22.65620 22.68280 22.70525 22.70729 22.71967 22.74507 22.78262 22.83521 31.50144 31.52462 31.55215 31.57559 41.59539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.323472 -0.065237 -0.430304 -0.405037 -0.161999 -0.231410 -0.174311 -0.498918 -0.011438 -0.613103 -0.462421 0.492094 -0.201998 0.368254 0.228037 -0.646138 -0.502406 -0.446372 -0.374941 -0.203239 0.284899 -0.348972 -0.402828 -0.659978 -0.651068 0.243792 0.240824 0.209356 0.255607 0.268270 0.223417 0.222703 0.156206 0.228443 0.190525 0.226124 0.225458 0.286536 0.240404 0.262738 0.300475 0.225363 0.214108 0.198557 0.258775 0.226488 0.217305 0.252081 0.199195 0.211989 0.214790 0.226928 0.215851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C C C C C C C C C C C C C -0.323472 -0.065237 -0.143768 -0.104562 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4367 23.0600 34.1033 53.3509 68.7828 75.7831 85.3393 104.2542 115.6279 145.5797 151.9653 176.4905 188.8546 209.1062 210.9780 227.4146 233.2802 246.4550 257.5661 280.8757 291.9869 315.5039 324.4141 337.2975 371.0927 392.1930 417.6490 421.9611 444.6722 459.5514 466.6142 476.5810 485.7721 492.1861 534.3628 548.8802 576.9840 583.9392 592.0472 605.9859 622.8904 647.4279 707.5099 711.5079 734.8902 754.7851 765.0161 776.3249 779.6929 792.9779 801.7809 807.3788 835.4749 876.2112 883.2272 894.0295 917.3110 926.8683 944.7889 953.6933 967.4011 983.6959 1022.1290 1035.0433 1043.3517 1049.0064 1069.7610 1072.3770 1079.8079 1088.1832 1095.1604 1096.5926 1105.5140 1109.8299 1120.5947 1127.7488 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